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CHEBI:205281 - Aeruginazole DA1497

ChEBI IDCHEBI:205281
ChEBI NameAeruginazole DA1497
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SubmitterMetaboLights
DownloadsMolfile
FormulaC68H91N17O14S4
Net Charge0
Average Mass1498.849
Monoisotopic Mass1497.58142
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@H](C)NC(=O)[C@@H](CO)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C(C)C)NC(=O)c2csc(n2)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2csc(n2)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](C)NC1=O
InChIInChI=1S/C68H91N17O14S4/c1-11-36(8)54-64(99)72-37(9)55(90)69-25-49(87)74-41(24-39-17-13-12-14-18-39)67-78-43(29-101-67)56(91)70-26-50(88)84-21-15-19-47(84)61(96)75-40(23-33(2)3)66-79-46(31-102-66)59(94)81-52(34(4)5)63(98)71-27-51(89)85-22-16-20-48(85)62(97)82-53(35(6)7)68-80-44(32-103-68)58(93)76-42(28-86)57(92)73-38(10)65-77-45(30-100-65)60(95)83-54/h12-14,17-18,29-38,40-42,47-48,52-54,86H,11,15-16,19-28H2,1-10H3,(H,69,90)(H,70,91)(H,71,98)(H,72,99)(H,73,92)(H,74,87)(H,75,96)(H,76,93)(H,81,94)(H,82,97)(H,83,95)/t36-,37-,38-,40-,41-,42+,47-,48-,52-,53-,54-/m0/s1
InChIKeyKXADSWRPKUGJMS-JMJNBSKCSA-N
Species of MetaboliteComponentSourceComments
Microcystis aeruginosa (ncbitaxon:1126) - DOI (10.1016/j.tet.2011.12.045)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aeruginazole DA1497 (CHEBI:205281) is a oligopeptide (CHEBI:25676)
IUPAC Name 
(2S,5S,18S,24S,27S,34S,37R,44S,47S,56S)-18-benzyl-27-[(2S)-butan-2-yl]-37-(hydroxymethyl)-24,34-dimethyl-2-(2-methylpropyl)-44,56-di(propan-2-yl)-16,32,42,61-tetrathia-3,9,12,19,22,25,28,35,38,45,51,54,57,62,63,64,65-heptadecazaheptacyclo[57.2.1.114,17.130,33.140,43.05,9.047,51]pentahexaconta-1(62),14,17(65),30,33(64),40,43(63),59-octaene-4,10,13,20,23,26,29,36,39,46,52,55,58-tridecone
Manual XrefsDatabases
78437262ChemSpider